Task 38698951

Name test_710-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1983_0
Workunit 31639411
Created 3 Nov 2026, 8:05:01 UTC
Sent 3 Nov 2026, 8:05:04 UTC
Report deadline 8 Nov 2026, 8:05:04 UTC
Received 3 Nov 2026, 8:56:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654422
Run time 49 min 58 sec
CPU time 49 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,946.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.88 MB
Peak swap size 8.49 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:06:36 (4828): wrapper (7.9.26016): starting
09:06:36 (4828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
09:06:37 (4828): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:06:37 (4828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\20\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\20\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:55:37 (4828): C:/Windows/system32/cmd.exe exited; CPU time 2949.984375
09:55:37 (4828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 50345995 bytes.
Dumping objects ->
{3835184} normal block at 0x0000019E7351C550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000019E7351C630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x0000019E7351C5C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835151} normal block at 0x0000019E7351C9B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000019E7351C780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835109} normal block at 0x0000019E75238520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835096} normal block at 0x0000019E734F0D50, 8 bytes long.
 Data: <   u&#158;   > 00 00 13 75 9E 01 00 00 
{3833957} normal block at 0x0000019E734F1980, 8 bytes long.
 Data: <&#192;&#234; u&#158;   > C0 EA 12 75 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019E734EC020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019E734E6340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019E734F8D50, 16 bytes long.
 Data: < &#159;Os&#158;           > 98 9F 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E734F9A20, 16 bytes long.
 Data: <p&#159;Os&#158;           > 70 9F 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019E734F3F80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019E734F9660, 16 bytes long.
 Data: <H&#159;Os&#158;           > 48 9F 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E734F9610, 16 bytes long.
 Data: < &#159;Os&#158;           > 20 9F 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019E734F9390, 16 bytes long.
 Data: <&#248;&#158;Os&#158;           > F8 9E 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E734F9750, 16 bytes long.
 Data: <&#208;&#158;Os&#158;           > D0 9E 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019E734F2B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019E734F9020, 16 bytes long.
 Data: <h$Ns&#158;           > 68 24 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E734F48E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019E734F95C0, 16 bytes long.
 Data: <@$Ns&#158;           > 40 24 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E734F8D00, 16 bytes long.
 Data: < $Ns&#158;           > 18 24 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E734F8FD0, 16 bytes long.
 Data: <&#240;#Ns&#158;           > F0 23 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E734F9890, 16 bytes long.
 Data: <&#200;#Ns&#158;           > C8 23 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019E734F9570, 16 bytes long.
 Data: <&#160;#Ns&#158;           > A0 23 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E734F9070, 16 bytes long.
 Data: <x#Ns&#158;           > 78 23 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019E734F41C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019E734F8CB0, 16 bytes long.
 Data: <P#Ns&#158;           > 50 23 4E 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E734E2350, 320 bytes long.
 Data: <&#176;&#140;Os&#158;   &#192;AOs&#158;   > B0 8C 4F 73 9E 01 00 00 C0 41 4F 73 9E 01 00 00 
{274} normal block at 0x0000019E734F9A70, 16 bytes long.
 Data: <&#176;&#158;Os&#158;           > B0 9E 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E734F92F0, 16 bytes long.
 Data: < &#158;Os&#158;           > 88 9E 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019E734F4D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019E734F94D0, 16 bytes long.
 Data: <`&#158;Os&#158;           > 60 9E 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E734F4520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019E734F9480, 16 bytes long.
 Data: <&#168; Os&#158;           > A8 9D 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E734F9C00, 16 bytes long.
 Data: <  Os&#158;           > 80 9D 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E734F9160, 16 bytes long.
 Data: <X Os&#158;           > 58 9D 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019E734F8F80, 16 bytes long.
 Data: <0 Os&#158;           > 30 9D 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E734F8F30, 16 bytes long.
 Data: <  Os&#158;           > 08 9D 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019E734F9BB0, 16 bytes long.
 Data: <&#224;&#156;Os&#158;           > E0 9C 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E734F9110, 16 bytes long.
 Data: <&#224;,Os&#158;           > E0 2C 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019E734F2CE0, 40 bytes long.
 Data: < &#145;Os&#158;    &#133;#u&#158;   > 10 91 4F 73 9E 01 00 00 20 85 23 75 9E 01 00 00 
{260} normal block at 0x0000019E734F9200, 16 bytes long.
 Data: <&#192;&#156;Os&#158;           > C0 9C 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E734F99D0, 16 bytes long.
 Data: < &#156;Os&#158;           > 98 9C 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019E734F4CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019E734F9340, 16 bytes long.
 Data: <p&#156;Os&#158;           > 70 9C 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019E734F9C70, 992 bytes long.
 Data: <@&#147;Os&#158;   &#160;LOs&#158;   > 40 93 4F 73 9E 01 00 00 A0 4C 4F 73 9E 01 00 00 
{92} normal block at 0x0000019E734F3EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019E734F0CB0, 16 bytes long.
 Data: <&#176;*Os&#158;           > B0 2A 4F 73 9E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019E734F2AB0, 40 bytes long.
 Data: <&#176; Os&#158;   &#192;>Os&#158;   > B0 0C 4F 73 9E 01 00 00 C0 3E 4F 73 9E 01 00 00 
{69} normal block at 0x0000019E734F1020, 16 bytes long.
 Data: < &#234;&#199;&#210;&#247;           > 80 EA C7 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019E734F1660, 16 bytes long.
 Data: <@&#233;&#199;&#210;&#247;           > 40 E9 C7 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019E734F1390, 16 bytes long.
 Data: <&#248;W&#196;&#210;&#247;           > F8 57 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019E734F1B60, 16 bytes long.
 Data: <&#216;W&#196;&#210;&#247;           > D8 57 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019E734F0C10, 16 bytes long.
 Data: <P &#196;&#210;&#247;           > 50 04 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019E734F0F30, 16 bytes long.
 Data: <0 &#196;&#210;&#247;           > 30 04 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E734F1750, 16 bytes long.
 Data: <&#224; &#196;&#210;&#247;           > E0 02 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019E734F1430, 16 bytes long.
 Data: <  &#196;&#210;&#247;           > 10 04 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019E734F0FD0, 16 bytes long.
 Data: <p &#196;&#210;&#247;           > 70 04 C4 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019E734F0E90, 16 bytes long.
 Data: < &#192;&#194;&#210;&#247;           > 18 C0 C2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra